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ASINEX-ZINC00122956

 MMsINC code: MMs00078682
Type: Neutral
Formula: C13H15N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cc(cc2)C)CC
InChI:   InChI=1/C13H15N3O2/c1-3-10(13(17)18)16-12-9-6-8(2)4-5-11(9)14-7-15-12/h4-7,10H,3H2,1-2H3,(H,17,18)(H,14,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -3.24088  SlogP: 2.21332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086854  Sterimol/B1: 2.43379  Sterimol/B2: 3.83868  Sterimol/B3: 4.20012
  Sterimol/B4: 5.87633  Sterimol/L: 12.6482 
 
 Surface and Volume Properties
  Accessible surface: 458.095  Positive charged surface: 294.685  Negative charged surface: 159.224  Volume: 233.125
  Hydrophobic surface: 291.131  Hydrophilic surface: 166.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00078683
ASINEX-ZINC00122956